CID 109591

68134-33-8

Structural Information

Molecular Formula
C21H27N4OS
SMILES
CC[N+]1=C(SC2=C1C=CC(=C2)OCC)N=NC3=CC=C(C=C3)N(CC)CC
InChI
InChI=1S/C21H27N4OS/c1-5-24(6-2)17-11-9-16(10-12-17)22-23-21-25(7-3)19-14-13-18(26-8-4)15-20(19)27-21/h9-15H,5-8H2,1-4H3/q+1
InChIKey
FZEXEIOXVWBWDD-UHFFFAOYSA-N
Compound name
4-[(6-ethoxy-3-ethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-diethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.19055 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19783 193.4
[M+Na]+ 406.17977 201.2
[M-H]- 382.18327 204.3
[M+NH4]+ 401.22437 208.5
[M+K]+ 422.15371 191.6
[M+H-H2O]+ 366.18781 186.0
[M+HCOO]- 428.18875 217.3
[M+CH3COO]- 442.20440 227.6
[M+Na-2H]- 404.16522 198.1
[M]+ 383.19000 202.0
[M]- 383.19110 202.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.